>compound Trigonelline_Trigonelline
#instrument UPLC Q-Tof Premier, Waters
>formula C7H7NO2
#smiles C[n+1](c1)cc(cc1)C([O-1])=O
#RECORD LC-ESI-QTOF_train_data/PR100410.txt;LC-ESI-QTOF_train_data/PR100409.txt
>charge 1
>ionization [M+H]+
>parentmass 138.05548

>collision 30
65.039 93.48
67.0507 27.56
78.0342 119.8
79.0415 65.35
92.0496 261.3
93.0575 95.8
94.0654 219.2
110.0602 25.41
138.0555 89.34

>collision 5-60
78.0369 311.8
92.0526 1318.0
94.0683 1318.0
138.0555 4235.0

